Antisites in III-V semiconductors: Density functional theory calculations
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-07-14Permanent link to this record
http://hdl.handle.net/10754/346744
Metadata
Show full item recordAbstract
Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.Citation
Antisites in III-V semiconductors: Density functional theory calculations 2014, 116 (2):023505 Journal of Applied PhysicsPublisher
AIP PublishingJournal
Journal of Applied Physicsae974a485f413a2113503eed53cd6c53
10.1063/1.4887135